General Information of the Compound
Compound ID
CP0434349
Compound Name
6-[(4-(4-phenylpiperazin-1-yl)butyl)(propyl)amino]-5,6,7,8-tetrahydronaphthalene-2,3-diol
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Structure
Formula
C27H39N3O2
Molecular Weight
437.628
Canonical SMILES
CCCN(CCCCN1CCN(CC1)c1ccccc1)C1CCc2cc(O)c(O)cc2C1
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InChI
InChI=1S/C27H39N3O2/c1-2-12-29(25-11-10-22-20-26(31)27(32)21-23(22)19-25)14-7-6-13-28-15-17-30(18-16-28)24-8-4-3-5-9-24/h3-5,8-9,20-21,25,31-32H,2,6-7,10-19H2,1H3
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InChIKey
BTNRAFHTPKZOBC-UHFFFAOYSA-N
Physicochemical Property
logP
4.2695
Rotatable Bonds
9
Heavy Atom Count
32
Polar Areas
50.18
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
32

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 24754540
SID: 49657786
ChEMBL ID
CHEMBL254203
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 21.7 nM
   TI
   LI
   LO
   TS
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 2.89 nM
   TI
   LI
   LO
   TS